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Rb2Sn2Hg3S8

Alexandria ALEX

Alex-ID: agm009187752 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Rb2Sn2Hg3S8
Alex-ID
agm009187752
Elements
4
Sites
15
Space group
C2 (#5)
Crystal system
monoclinic
Volume
466.55
ų
Cell a
6.7953
Å
Cell b
6.7953
Å
Cell c
10.2501
Å
α angle
85.96
°
β angle
85.96
°
γ angle
81.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Sn2Hg3S8
Rb
2.00 · 13.3%
Sn
2.00 · 13.3%
Hg
3.00 · 20.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-0.8719
eV/atom
Corrected total energy
-57.1213
eV
Raw total energy
-51.8136
eV

Electronic Structure

Indirect band gap
1.4977
eV
Direct band gap
1.7748
eV
DOS at Fermi level
-0.0001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D8_13_spg5

Decomposition

Rb2Sn2Hg3S8

Computed at

2024-05-05 19:55:46.972463

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009187752).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm009187752
data_agm009187752
_cell_length_a     6.79526
_cell_length_b     6.79526
_cell_length_c     10.25013
_cell_angle_alpha  85.96441
_cell_angle_beta   85.96441
_cell_angle_gamma  81.90791
_cell_volume       466.55320
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Rb1 Rb 0.93907 0.62638 0.73639 1.00000
  Rb2 Rb 0.37362 0.06093 0.26361 1.00000
  Sn1 Sn 0.89275 0.56821 0.22314 1.00000
  Sn2 Sn 0.43179 0.10725 0.77686 1.00000
  Hg1 Hg 0.52587 0.47413 0.50000 1.00000
  Hg2 Hg 0.84063 0.15937 0.00000 1.00000
  Hg3 Hg 0.35611 0.64389 0.00000 1.00000
  S1 S 0.29405 0.25297 0.56966 1.00000
  S2 S 0.74703 0.70595 0.43034 1.00000
  S3 S 0.84132 0.21916 0.23349 1.00000
  S4 S 0.78084 0.15868 0.76651 1.00000
  S5 S 0.39818 0.75498 0.76757 1.00000
  S6 S 0.25012 0.25239 0.96009 1.00000
  S7 S 0.74761 0.74988 0.03991 1.00000
  S8 S 0.24502 0.60182 0.23243 1.00000
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